1-Butyl-1-methylpiperidinium Bromide - ≥97%(T) , CAS No.94280-72-5

CAS: 94280-72-5 Cat. No.: B151905 Molecular Weight: 236.20 Beilstein Registry Number: 20(5)2,29 EC Number: 801-429-3

GRADE & PURITY ≥97%(T)

Synonyms

N-butyl-N-methyl-piperidinium bromide | Piperidinium, 1-butyl-1-methyl-, bromide | 1-Butyl-1-methylpiperidinium Bromide | 1-BUTYL-1-METHYLPIPERIDIN-1-IUM BROMIDE | DTXSID9049378 | N-butyl,methyl-piperidinium bromide | 1-butyl-1-methylpiperidin-1-ium;bromi

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

N-butyl-N-methyl-piperidinium bromide | Piperidinium, 1-butyl-1-methyl-, bromide | 1-Butyl-1-methylpiperidinium Bromide | 1-BUTYL-1-METHYLPIPERIDIN-1-IUM BROMIDE | DTXSID9049378 | N-butyl, methyl-piperidinium bromide | 1-butyl-1-methylpiperidin-1-ium;bromi

Specifications & Purity

≥97%(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%(T)

Names and Identifiers

• Pubchem Sid: 488199748
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199748
• Canonical Smiles: CCCC[N+]1(CCCCC1)C.[Br-]
• IUPAC Name: 1-butyl-1-methylpiperidin-1-ium;bromide
• InChIKey: WYABBCZMFVULEF-UHFFFAOYSA-M
• INCHI: 1S/C10H22N.BrH/c1-3-4-8-11(2)9-6-5-7-10-11;/h3-10H2,1-2H3;1H/q+1;/p-1
• Isomeric SMILES: CCCC[N+]1(CCCCC1)C.[Br-]
• Molecular Weight: 236.20
• Beilstein: 20(5)2,29
• Reaxy-Rn: 4014141
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4014141&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Tetraalkylammonium salts Azacyclic compounds Organopnictogen compounds Organic bromide salts Hydrocarbon derivatives Amines
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidine - Tetraalkylammonium salt - Quaternary ammonium salt - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in water
• Sensitivity: Moisture sensitive
• Melt Point(°C): 230°C(lit.)
• Molecular Weight: 236.190 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 235.094 Da
• Monoisotopic Mass: 235.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 103.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Jiale Yang, Chen Fan, Gang Tang, Wenbing Zhang, Hongqiang Dong, You Liang, Yanfei Wang, Mingqiang Zou, Yongsong Cao.  (2018)  Relationship between the Structure of Ionic Liquid and Its Enrichment Ability To Trace Fungicides from an Environmental Water Sample.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:30133274] [10.1021/acs.jafc.8b03244]

2. Yongquan Wang, Yulong Wang, Xinjiang Zhan, Huaiyao Shi, Wenjuan Zhu, Bing Chen, Shujuan Liu, Xiuwen Xu, Qiang Zhao.  (2024)  Off-Stoichiometry Synthesis of 0D Metal Halide Polycrystals for High-Performance X-Ray Imaging.  Advanced Optical Materials,      [PMID:] [10.1002/adom.202401092]